ID: ALA3740431

Max Phase: Preclinical

Molecular Formula: C32H34N4O6

Molecular Weight: 570.65

Molecule Type: Small molecule

Representations

Canonical SMILES:  C[C@H](NC(=O)[C@@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N[C@@H](Cc1ccccc1)C(=O)NO

Standard InChI:  InChI=1S/C32H34N4O6/c1-20(29(37)34-27(30(38)35-41)18-21-10-3-2-4-11-21)33-31(39)28-16-9-17-36(28)32(40)42-19-26-24-14-7-5-12-22(24)23-13-6-8-15-25(23)26/h2-8,10-15,20,26-28,41H,9,16-19H2,1H3,(H,33,39)(H,34,37)(H,35,38)/t20-,27-,28-/m0/s1

Standard InChI Key:  PNZSFAIFZOCNSZ-IIZLTXOPSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 570.65

Molecular Weight (Monoisotopic): 570.2478

AlogP: 3.14

#Rotatable Bonds: 9

Polar Surface Area: 137.07

Molecular Species: NEUTRAL

HBA: 6

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 8.72

CX Basic pKa:

CX LogP: 3.09

CX LogD: 3.07

Aromatic Rings: 3

Heavy Atoms: 42

QED Weighted: 0.23

Np Likeness Score: -0.48

References

1. France DJ, Stepek G, Houston DR, Williams L, McCormack G, Walkinshaw MD, Page AP..  (2015)  Identification and activity of inhibitors of the essential nematode-specific metalloprotease DPY-31.,  25  (24): [PMID:26546217] [10.1016/j.bmcl.2015.10.077]

Source

Source(1):

• Scientific Literature